[
  {
    "molid": "mol8087",
    "smiles": "CC(C)Oc1nc(N)nc2nc(O)cnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Oc1nc(N)nc2nc(O)cnc12",
        "std_free_energy": -5.776947021484375,
        "relative_population": 0.9995389369070681
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Oc1nc(N)[nH+]c2nc(O)cnc12",
        "std_free_energy": 5.316753387451172,
        "relative_population": 0.2076239380299914
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)Oc1nc([NH3+])nc2nc(O)cnc12",
        "std_free_energy": 5.326472759246826,
        "relative_population": 0.20561573880892028
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)Oc1[nH+]c(N)nc2nc(O)cnc12",
        "std_free_energy": 4.362253665924072,
        "relative_population": 0.5392763642165744
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CC(C)Oc1[nH+]c(N)[nH+]c2nc([O-])c[nH+]c12",
        "std_free_energy": 15.215145111083984,
        "relative_population": 0.3536194423104407
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      {
        "id": "2_7",
        "charge": 2,
        "smiles": "CC(C)Oc1[nH+]c([NH3+])[nH+]c2nc([O-])cnc12",
        "std_free_energy": 15.09865665435791,
        "relative_population": 0.3973071940028766
      },
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "CC(C)Oc1nc([NH3+])[nH+]c2nc(O)cnc12",
        "std_free_energy": 16.923505783081055,
        "relative_population": 0.06406259428929077
      },
      {
        "id": "2_13",
        "charge": 2,
        "smiles": "CC(C)Oc1[nH+]c(N)[nH+]c2nc(O)cnc12",
        "std_free_energy": 17.15612030029297,
        "relative_population": 0.05076697902069033
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)Oc1nc(N)nc2nc([O-])cnc12",
        "std_free_energy": -4.37534236907959,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.74,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]